1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 583244
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(N2CC(=O)N(Cc3cc4c(OCO4)cc3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N4O3/c1-3-15-9-20-13(2)21-19(15)23-7-6-22(18(24)11-23)10-14-4-5-16-17(8-14)26-12-25-16/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: MWSFQAJRSSKFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.463953
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.145745
• LogD (pH = 7.4): 2.7299871
• Log P: 2.7464025
• 摩尔折射率: 97.8417 cm^3
• 极化性: 36.812702 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.87
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4